2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate

C36H50O18 — CID 149463478

About 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate

2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate (PubChem CID 149463478) has the molecular formula C36H50O18 and a molecular weight of 770.78 g/mol. Its IUPAC name is 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate.

Molecular Properties

• Compound Name: 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate
• PubChem CID: 149463478
• Molecular Formula: C36H50O18
• Molecular Weight: 770.78 g/mol
• Exact Mass: 770.30
• IUPAC Name: 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate
• SMILES: C=COCCOC(=O)C1C(C(=O)OCCOC=C)C(C(=O)OCCOC=C)C(C(=O)OCCOCC)C(C(=O)OCCOC=C)C1C(=O)OCCOC=C
• InChI: InChI=1S/C36H50O18/c1-7-43-13-19-49-31(37)25-26(32(38)50-20-14-44-8-2)28(34(40)52-22-16-46-10-4)30(36(42)54-24-18-48-12-6)29(35(41)53-23-17-47-11-5)27(25)33(39)51-21-15-45-9-3/h7-11,25-30H,1-5,12-24H2,6H3
• InChIKey: YZYVNYGUDFVUOL-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 213.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.78
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate?

The IUPAC name of 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate (CID 149463478) is 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate.

What is the SMILES notation for 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate?

The canonical SMILES for 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate is C=COCCOC(=O)C1C(C(=O)OCCOC=C)C(C(=O)OCCOC=C)C(C(=O)OCCOCC)C(C(=O)OCCOC=C)C1C(=O)OCCOC=C.

What is the InChIKey of 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate?

The InChIKey is YZYVNYGUDFVUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O18/c1-7-43-13-19-49-31(37)25-26(32(38)50-20-14-44-8-2)28(34(40)52-22-16-46-10-4)30(36(42)54-24-18-48-12-6)29(35(41)53-23-17-47-11-5)27(25)33(39)51-21-15-45-9-3/h7-11,25-30H,1-5,12-24H2,6H3.

What are the key properties of 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate?

2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate has a molecular weight of 770.78 g/mol, XLogP of 1.79, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O,3-O,4-O,5-O,6-O-pentakis(2-ethenoxyethyl) 1-O-(2-ethoxyethyl) cyclohexane-1,2,3,4,5,6-hexacarboxylate is sourced from PubChem (CID 149463478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).